[gmx-users] Re: choice of force field -reg
devicerandom at gmail.com
Tue May 28 18:58:36 CEST 2013
Chaban, why are you advising MARTINI? It is a coarse-grained force field,
one should be well aware of the limitations etc. before deciding to choose
it, it's not just "another force field".
2013/5/28 Dr. Vitaly Chaban <vvchaban at gmail.com>
> without knowing full details of your simulated system and the goals you
> pose, I cannot advise anything more definite than I did before.
> if I were you and my system were yours, I would start with MARTINI FF.
> I wish you a success in your endeavor.
> Dr. Vitaly Chaban
> On Tue, May 28, 2013 at 6:11 PM, Revthi Sanker <revthi.sanker at yahoo.com
> > Dear Sir,
> > Thank you so much for your reply. To be specific, my system has only four
> > lipid moities- 2 cholesteryl oleates and 2 phosphotidyl cholines. But I
> > not able to get all atom paramters for these lipids from the lipid book(
> > only united atom parameters were available). So I had resorted to using
> > united atom for the whole system. But I am afraid if I am missing out on
> > some crucial protein-drug interactions because of this united atom
> > consideration.
> > Kindly guide me in this regard.
> > Thank you so much once again.
> > Yours sincerely,
> > Revathi
> > M.S.Research Scholar
> > Indian Institute of Technology Madras
> > India
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